CID 70926848

C11H15N2O7S- — CID 70926848

IUPAC—
SMILESNS(=O)[O-].O=[N+]([O-])c1ccccc1OCC1COCCO1
InChIInChI=1S/C11H13NO5.H3NO2S/c13-12(14)10-3-1-2-4-11(10)17-8-9-7-15-5-6-16-9;1-4(2)3/h1-4,9H,5-8H2;1H2,(H,2,3)/p-1
InChIKeyQSHXMGAEOJEGTF-UHFFFAOYSA-M
MW319.31 g/mol
LogP0.13
Rot. Bonds4

About CID 70926848

CID 70926848 (PubChem CID 70926848) has the molecular formula C11H15N2O7S- and a molecular weight of 319.31 g/mol.

Molecular Properties

Compound NameCID 70926848
PubChem CID70926848
Molecular FormulaC11H15N2O7S-
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name—
SMILESNS(=O)[O-].O=[N+]([O-])c1ccccc1OCC1COCCO1
InChIInChI=1S/C11H13NO5.H3NO2S/c13-12(14)10-3-1-2-4-11(10)17-8-9-7-15-5-6-16-9;1-4(2)3/h1-4,9H,5-8H2;1H2,(H,2,3)/p-1
InChIKeyQSHXMGAEOJEGTF-UHFFFAOYSA-M
XLogP0.13
TPSA136.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

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2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
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CID 114775829
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-[2-nitro-5-(oxiran-2-ylmethoxy)phenyl]-1,3-dioxolane
CID 10264953
CID 139465682
CID 139465682
2-(1,4-dioxan-2-ylmethoxy)-6-fluorobenzonitrile
CID 136542710
2-[[2-nitro-4-(trifluoromethyl)phenoxy]methyl]oxirane
CID 82007824

Frequently Asked Questions

What is the IUPAC name of CID 70926848?
The IUPAC name of CID 70926848 (CID 70926848) is not available.
What is the SMILES notation for CID 70926848?
The canonical SMILES for CID 70926848 is NS(=O)[O-].O=[N+]([O-])c1ccccc1OCC1COCCO1.
What is the InChIKey of CID 70926848?
The InChIKey is QSHXMGAEOJEGTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13NO5.H3NO2S/c13-12(14)10-3-1-2-4-11(10)17-8-9-7-15-5-6-16-9;1-4(2)3/h1-4,9H,5-8H2;1H2,(H,2,3)/p-1.
What are the key properties of CID 70926848?
CID 70926848 has a molecular weight of 319.31 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70926848 is sourced from PubChem (CID 70926848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).